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PUBCHEM-ZINC06293178

 MMsINC code: MMs03660662
Type: Neutral
Formula: C9H16N4O3
SMILES:   O=C1N(CC1)C(CCCN=C(N)N)C(O)=O
InChI:   InChI=1/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.21547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.252 g/mol  logS: -0.4078  SlogP: -1.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846936  Sterimol/B1: 2.32647  Sterimol/B2: 3.49582  Sterimol/B3: 3.57903
  Sterimol/B4: 7.44738  Sterimol/L: 12.7849 
 
 Surface and Volume Properties
  Accessible surface: 454.605  Positive charged surface: 267.665  Negative charged surface: 110.193  Volume: 211.875
  Hydrophobic surface: 175.059  Hydrophilic surface: 279.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.